Computational Materials Scientist: Organic Electronics & AI

Lila Sciences; Cambridge (MA); On-site; USD 176,000 - 304,000; Full time

Job summary

Lila Sciences in Cambridge, MA, seeks a researcher to apply computational methods and AI to accelerate discovery and design of organic electronics materials. You will work at the intersection of physics-based simulation, AI/ML, and autonomous scientific workflows to identify promising materials and guide optimization.

You will collaborate with computational scientists, AI researchers, software engineers, and experimental teams to turn simulations into actionable hypotheses and discovery

Qualifications

• PhD or equivalent experience in materials science, chemistry, chemical engineering, physics, or related field.
• Strong foundation in computational materials science and chemistry, including electronic structure methods and large-scale atomistic simulations.
• Experience applying AI/ML to computational materials science, molecular simulations, or related physics-based simulations.
• Ability to connect molecular, morphological, and electronic structure features to device-relevant properties.

Responsibilities

• Apply computational modeling and AI for materials discovery and design of organic semiconductors, photovoltaic materials, and related organic electronic materials.
• Model charge transport, excited-state behavior, morphology-property relationships, and device-relevant mechanisms.
• Connect simulation outputs to experimental observations and develop workflows that close the loop between computation and experiment.
• Build predictive models from computational and experimental data to guide materials selection and optimization.
• Analyze simulation and experimental data to generate actionable materials hypotheses.
• Partner with ML, software, and experimental teams on discovery workflows.
• Communicate physical insights, model limitations, and recommendations to collaborators.

Skills

Python programming

Computational materials science

Molecular simulations

First-principles methods

AI/ML experience

Education

PhD in Materials Science, Chemistry, Chemical Engineering, Physics, or related field

Tools

DFT

Molecular dynamics

ML frameworks (TensorFlow/PyTorch)

Job description

Lila Sciences in Cambridge, MA, seeks a researcher to apply computational methods and AI to accelerate discovery and design of organic electronics materials. You will work at the intersection of physics-based simulation, AI/ML, and autonomous scientific workflows to identify promising materials and guide optimization.

You will collaborate with computational scientists, AI researchers, software engineers, and experimental teams to turn simulations into actionable hypotheses and discovery